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Tb3Mn2Ni3

Alexandria ALEX

Alex-ID: agm012966483 · Space group: Immm (#71)

Basic Information

Formula
Tb3Mn2Ni3
Alex-ID
agm012966483
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.94
ų
Cell a
9.9421
Å
Cell b
9.9421
Å
Cell c
4.6092
Å
α angle
76.68
°
β angle
76.68
°
γ angle
19.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Mn2Ni3
Tb
3.00 · 37.5%
Mn
2.00 · 25.0%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2279
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-50.3992
eV
Raw total energy
-50.3992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
7.5816
Total magnetisation
7.4618
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Mn TbNi

Computed at

2024-07-10 15:13:16.589710

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012966483).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012966483
data_agm012966483
_cell_length_a     9.94208
_cell_length_b     9.94208
_cell_length_c     4.60918
_cell_angle_alpha  76.67892
_cell_angle_beta   76.67892
_cell_angle_gamma  19.37261
_cell_volume       146.93862
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.12788 0.12788 0.37345 1.00000
  Tb2 Tb 0.87212 0.87212 0.62655 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.23649 0.23649 0.76419 1.00000
  Mn2 Mn 0.76351 0.76351 0.23581 1.00000
  Ni1 Ni 0.63943 0.63943 0.86297 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.36057 0.36057 0.13703 1.00000
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